X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1442.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 123.188α = 90
b = 123.188β = 90
c = 143.07γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287PIXELDECTRIS PILATUS 2M-F2012-02-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DASLSX06DA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.4347.691000.116.1102015172.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.4346.681913041015299.960.123260.1220.14733RANDOM
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
RMS Deviations
KeyRefinement Restraint Deviation
r_long_range_B_refined5.445
r_long_range_B_other5.445
r_scangle_other3.597
r_scbond_it2.537
r_scbond_other2.537
r_angle_refined_deg2.315
r_mcangle_it2.025
r_mcangle_other2.024
r_mcbond_it1.399
r_mcbond_other1.396
RMS Deviations
KeyRefinement Restraint Deviation
r_long_range_B_refined5.445
r_long_range_B_other5.445
r_scangle_other3.597
r_scbond_it2.537
r_scbond_other2.537
r_angle_refined_deg2.315
r_mcangle_it2.025
r_mcangle_other2.024
r_mcbond_it1.399
r_mcbond_other1.396
r_angle_other_deg1.03
r_chiral_restr0.14
r_bond_refined_d0.024
r_gen_planes_refined0.012
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8877
Nucleic Acid Atoms
Solvent Atoms970
Heterogen Atoms374

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling